2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone

C23H26N2O2S — CID 162419647

IUPAC2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone
SMILESCC(C)(C)c1ccc(C(=O)C(c2nc3ccccc3s2)N2CCOCC2)cc1
InChIInChI=1S/C23H26N2O2S/c1-23(2,3)17-10-8-16(9-11-17)21(26)20(25-12-14-27-15-13-25)22-24-18-6-4-5-7-19(18)28-22/h4-11,20H,12-15H2,1-3H3
InChIKeyIWFNOQXTJSGNRA-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.85
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone

2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone (PubChem CID 162419647) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone
PubChem CID162419647
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone
SMILESCC(C)(C)c1ccc(C(=O)C(c2nc3ccccc3s2)N2CCOCC2)cc1
InChIInChI=1S/C23H26N2O2S/c1-23(2,3)17-10-8-16(9-11-17)21(26)20(25-12-14-27-15-13-25)22-24-18-6-4-5-7-19(18)28-22/h4-11,20H,12-15H2,1-3H3
InChIKeyIWFNOQXTJSGNRA-UHFFFAOYSA-N
XLogP4.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone (CID 162419647) is 2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone is CC(C)(C)c1ccc(C(=O)C(c2nc3ccccc3s2)N2CCOCC2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone?
The InChIKey is IWFNOQXTJSGNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-23(2,3)17-10-8-16(9-11-17)21(26)20(25-12-14-27-15-13-25)22-24-18-6-4-5-7-19(18)28-22/h4-11,20H,12-15H2,1-3H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone?
2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone has a molecular weight of 394.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(4-tert-butylphenyl)-2-morpholin-4-ylethanone is sourced from PubChem (CID 162419647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).